(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethoxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile

C21H16ClN3O4S — CID 110530286

About (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethoxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile

(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethoxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile (PubChem CID 110530286) has the molecular formula C21H16ClN3O4S and a molecular weight of 441.90 g/mol. Its IUPAC name is (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethoxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethoxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
• PubChem CID: 110530286
• Molecular Formula: C21H16ClN3O4S
• Molecular Weight: 441.90 g/mol
• Exact Mass: 441.06
• IUPAC Name: (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethoxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile
• SMILES: CCOc1c(OC)cc(/C=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C21H16ClN3O4S/c1-3-29-20-18(25(26)27)9-13(10-19(20)28-2)8-15(11-23)21-24-17(12-30-21)14-4-6-16(22)7-5-14/h4-10,12H,3H2,1-2H3/b15-8-
• InChIKey: PAZKFSFDLCNXDI-NVNXTCNLSA-N
• XLogP: 5.84
• TPSA: 98.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.90
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethoxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile?

The IUPAC name of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethoxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile (CID 110530286) is (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethoxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile.

What is the SMILES notation for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethoxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile?

The canonical SMILES for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethoxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile is CCOc1c(OC)cc(/C=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1[N+](=O)[O-].

What is the InChIKey of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethoxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile?

The InChIKey is PAZKFSFDLCNXDI-NVNXTCNLSA-N. The full InChI is InChI=1S/C21H16ClN3O4S/c1-3-29-20-18(25(26)27)9-13(10-19(20)28-2)8-15(11-23)21-24-17(12-30-21)14-4-6-16(22)7-5-14/h4-10,12H,3H2,1-2H3/b15-8-.

What are the key properties of (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethoxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile?

(Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethoxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile has a molecular weight of 441.90 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(4-ethoxy-3-methoxy-5-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 110530286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).